4-(Methoxymethyl)-11,11-dimethyl-8-methylidenebicyclo[7.2.0]undec-4-en-3-one

Details

• Internal ID: 3cb2c33d-5077-4f5b-9763-8eb40c1b1cbc
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 4-(methoxymethyl)-11,11-dimethyl-8-methylidenebicyclo[7.2.0]undec-4-en-3-one
• InChI: InChI=1S/C16H24O2/c1-11-6-5-7-12(10-18-4)15(17)8-14-13(11)9-16(14,2)3/h7,13-14H,1,5-6,8-10H2,2-4H3
• InChI Key: HTWOQGPDBJPHIA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₄O₂
• Molecular Weight: 248.36 g/mol
• Exact Mass: 248.177630004 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 3.53
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9960	99.60%
Caco-2	+	0.7671	76.71%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.6886	68.86%
OATP2B1 inhibitior	-	0.8522	85.22%
OATP1B1 inhibitior	+	0.8684	86.84%
OATP1B3 inhibitior	+	0.8555	85.55%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.7929	79.29%
P-glycoprotein inhibitior	-	0.8429	84.29%
P-glycoprotein substrate	-	0.8647	86.47%
CYP3A4 substrate	+	0.6199	61.99%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8698	86.98%
CYP3A4 inhibition	-	0.8367	83.67%
CYP2C9 inhibition	-	0.8230	82.30%
CYP2C19 inhibition	-	0.6548	65.48%
CYP2D6 inhibition	-	0.9307	93.07%
CYP1A2 inhibition	-	0.6257	62.57%
CYP2C8 inhibition	-	0.6499	64.99%
CYP inhibitory promiscuity	-	0.9422	94.22%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6900	69.00%
Carcinogenicity (trinary)	Non-required	0.5211	52.11%
Eye corrosion	-	0.9446	94.46%
Eye irritation	-	0.5000	50.00%
Skin irritation	-	0.6835	68.35%
Skin corrosion	-	0.9659	96.59%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4128	41.28%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	-	0.6500	65.00%
skin sensitisation	+	0.5103	51.03%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	-	0.5778	57.78%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	+	0.5837	58.37%
Acute Oral Toxicity (c)	III	0.7209	72.09%
Estrogen receptor binding	-	0.6606	66.06%
Androgen receptor binding	-	0.5082	50.82%
Thyroid receptor binding	-	0.7467	74.67%
Glucocorticoid receptor binding	+	0.6035	60.35%
Aromatase binding	-	0.6410	64.10%
PPAR gamma	-	0.6378	63.78%
Honey bee toxicity	-	0.7019	70.19%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9515	95.15%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.96%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.24%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.03%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.63%	94.45%
CHEMBL2581	P07339	Cathepsin D	90.28%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.80%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.65%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.69%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.57%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.97%	100.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.47%	90.71%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.41%	95.89%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.16%	97.14%

Plants that contains it

• Pulicaria dysenterica

Cross-Links

• PubChem: 162869313
• LOTUS: LTS0049199
• wikiData: Q105033664